chempirical

Cephalomannine

C45H53NO14CAS 71610-00-9831.91 g/mol

Open in Covalent MOL file
ONHOHOOHOOOOOOOHOOO
AlcoholAlkeneEsterEtherKetone

Properties

Molecular formula
C45H53NO14
Molar mass
831.91 g/mol
Exact mass
831.3466 Da
logP
4.23Crippen estimate
Polar surface area
224.8 Ų
H-bond donors / acceptors
4 / 14
Rotatable bonds
10
Stereocentres
S, R, S, S, S, R, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
71610-00-9
SMILES
C/C=C(C)C(O)=N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C
InChIKey
DBXFAPJCZABTDR-WBYYIXQISA-N
InChI
InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
  • 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
  • Taxol B
  • Benzenepropanoic acid, α-hydroxy-β-[(2-methyl-1-oxo-2-butenyl)amino]-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α[αR*,βS*(E)],11α,12α,12aα,12bα]]-
  • Benzenepropanoic acid, α-hydroxy-β-[[(2E)-2-methyl-1-oxo-2-butenyl]amino]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
  • NSC 318735

Work with Cephalomannine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

7-Epi-taxol105454-04-486 % similar Paclitaxel33069-62-486 % similar 10-Deacetyltaxol78432-77-677 % similar 7-Epi-10-deacetyltaxol78454-17-877 % similar Docetaxel114977-28-574 % similar 7-O-(Triethylsilyl)taxol148930-55-673 % similar Docetaxel trihydrate148408-66-672 % similar Cabazitaxel183133-96-271 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

(2Ar,4S,4as,6R,9S,11S,12S,12ar,12bs)-6,12B-bis(acetyloxy)-2A,3,4,4A,5,6,9,10,11,12,12A,12B-dodecahydro-4,11-dihydroxy-4A,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-B]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate173101-54-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook